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Ta_Test.sh
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Ta_Test.sh
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#!/bin/bash
#SBATCH --ntasks=24 #cpu usage
#SBATCH --gres=gpu:4
#SBATCH --time=04:00:00 #walltime
#SBATCH --exclusive
#SBATCH --mem-per-cpu=2048M #memory per CPU core
#SBATCH --qos=test
#this line loads the CUDA library which is needed for the GPUs
module load cuda/6.5.14
###########################################################################-----------1
echo "Begin 0 0 0 origin"
##-------Construct GB--------##
time mpirun /fslhome/dadams26/executables/lmp_gpu_NVsv\
-log /fslhome/dadams26/log_output/Ta_Test_GBmin.log\
-in /fslhome/dadams26/lammps_scripts/Ta_Test_GBmin.in\
-var dumpname1 "AATa_Test_GBmin_*.out"\
# -var dumpname9 "zdump.Ta_Test_unfiltered_*.out"\
-var restartname1 "Ta_Test_GB.restart"\
-var a 0.5\
-var b 0.5\
-var c 0\
-var cutoff 0.677\
-sf gpu -pk gpu 4
##-----Equilibrate Ta GB----##
time mpirun /fslhome/dadams26/executables/lmp_gpu_NVsv\
-log /fslhome/dadams26/log_output/Ta_Test_equil.log\
-in /fslhome/dadams26/lammps_scripts/Ta_Test_Equil.in\
-var restartname1 "Ta_Test_GB.restart"\
-var dumpname2 "AATaD_Test_Equil550_*.out"\
-var restartname2 "Ta_Test_equil.restart"\
-sf gpu -pk gpu 4
##-----Shear Ta GB----##
time mpirun /fslhome/dadams26/executables/lmp_gpu_NVsv\
-log /fslhome/dadams26/log_output/Ta_Test_shear.log\
-in /fslhome/dadams26/lammps_scripts/Ta_Test_Shear.in\
-var restartname2 "Ta_Test_equil.restart"\
-var dumpname3 "AAdump.Ta5_Test_Shear_TB8000_*.out"\
-var dumpname4 "AAdump.Ta5_Test_Shearunfiltered_TB8000_*.out"\
-var restartname3 "Ta_Test_shear.restart"\
-sf gpu -pk gpu 4
echo "End 0 0 0 origin"